benzhydryl (2R,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate

C42H45N3O9S — CID 67720667

About benzhydryl (2R,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate

benzhydryl (2R,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate (PubChem CID 67720667) has the molecular formula C42H45N3O9S and a molecular weight of 767.90 g/mol. Its IUPAC name is benzhydryl (2R,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (2R,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
• PubChem CID: 67720667
• Molecular Formula: C42H45N3O9S
• Molecular Weight: 767.90 g/mol
• Exact Mass: 767.29
• IUPAC Name: benzhydryl (2R,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)OC(c3ccccc3)c3ccccc3)C(C=C3CCN(Cc4cccc(OC(=O)OC(C)(C)C)c4)C3=O)=CS[C@H]12
• InChI: InChI=1S/C42H45N3O9S/c1-41(2,3)53-39(49)43-32-36(47)45-33(38(48)52-34(27-15-9-7-10-16-27)28-17-11-8-12-18-28)30(25-55-37(32)45)23-29-20-21-44(35(29)46)24-26-14-13-19-31(22-26)51-40(50)54-42(4,5)6/h7-19,22-23,25,32-34,37H,20-21,24H2,1-6H3,(H,43,49)/t32-,33-,37-/m1/s1
• InChIKey: BNYVNDLMEKFKPC-XXUJLVSLSA-N
• XLogP: 7.05
• TPSA: 140.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.90
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (2R,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?

The IUPAC name of benzhydryl (2R,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate (CID 67720667) is benzhydryl (2R,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (2R,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?

The canonical SMILES for benzhydryl (2R,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate is CC(C)(C)OC(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)OC(c3ccccc3)c3ccccc3)C(C=C3CCN(Cc4cccc(OC(=O)OC(C)(C)C)c4)C3=O)=CS[C@H]12.

What is the InChIKey of benzhydryl (2R,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?

The InChIKey is BNYVNDLMEKFKPC-XXUJLVSLSA-N. The full InChI is InChI=1S/C42H45N3O9S/c1-41(2,3)53-39(49)43-32-36(47)45-33(38(48)52-34(27-15-9-7-10-16-27)28-17-11-8-12-18-28)30(25-55-37(32)45)23-29-20-21-44(35(29)46)24-26-14-13-19-31(22-26)51-40(50)54-42(4,5)6/h7-19,22-23,25,32-34,37H,20-21,24H2,1-6H3,(H,43,49)/t32-,33-,37-/m1/s1.

What are the key properties of benzhydryl (2R,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?

benzhydryl (2R,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate has a molecular weight of 767.90 g/mol, XLogP of 7.05, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (2R,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate is sourced from PubChem (CID 67720667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).